ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

C36H42N4O5 — CID 175755587

IUPACethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3c([C@H](O)CCN4CCOCC4)nn(C)c3C)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C36H42N4O5/c1-4-44-36(42)34-28(15-9-21-45-31-16-7-11-25-10-5-6-12-26(25)31)27-13-8-14-29(33(27)37-34)32-24(2)39(3)38-35(32)30(41)17-18-40-19-22-43-23-20-40/h5-8,10-14,16,30,37,41H,4,9,15,17-23H2,1-3H3/t30-/m1/s1
InChIKeyLITBSTHKSHEZSR-SSEXGKCCSA-N
MW610.76 g/mol
LogP5.97
Rot. Bonds12

About ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate

ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (PubChem CID 175755587) has the molecular formula C36H42N4O5 and a molecular weight of 610.76 g/mol. Its IUPAC name is ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
PubChem CID175755587
Molecular FormulaC36H42N4O5
Molecular Weight610.76 g/mol
Exact Mass610.32
IUPAC Nameethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2c(-c3c([C@H](O)CCN4CCOCC4)nn(C)c3C)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C36H42N4O5/c1-4-44-36(42)34-28(15-9-21-45-31-16-7-11-25-10-5-6-12-26(25)31)27-13-8-14-29(33(27)37-34)32-24(2)39(3)38-35(32)30(41)17-18-40-19-22-43-23-20-40/h5-8,10-14,16,30,37,41H,4,9,15,17-23H2,1-3H3/t30-/m1/s1
InChIKeyLITBSTHKSHEZSR-SSEXGKCCSA-N
XLogP5.97
TPSA101.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate (CID 175755587) is ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2c(-c3c([C@H](O)CCN4CCOCC4)nn(C)c3C)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
The InChIKey is LITBSTHKSHEZSR-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H42N4O5/c1-4-44-36(42)34-28(15-9-21-45-31-16-7-11-25-10-5-6-12-26(25)31)27-13-8-14-29(33(27)37-34)32-24(2)39(3)38-35(32)30(41)17-18-40-19-22-43-23-20-40/h5-8,10-14,16,30,37,41H,4,9,15,17-23H2,1-3H3/t30-/m1/s1.
What are the key properties of ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate?
ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate has a molecular weight of 610.76 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[3-[(1R)-1-hydroxy-3-morpholin-4-ylpropyl]-1,5-dimethylpyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 175755587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).